methyl 3-(cyclobutylmethoxy)-5-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]benzoate

• ChemBase编号: 738783
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)C[C@H](CC1)N(C)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CC[C@@H](C1)N(C)C
• InChI: InChI=1S/C20H28N2O4/c1-21(2)17-7-8-22(12-17)19(23)15-9-16(20(24)25-3)11-18(10-15)26-13-14-5-4-6-14/h9-11,14,17H,4-8,12-13H2,1-3H3/t17-/m0/s1
• InChIKey: WTTXDMGEBGEIGQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[(3S)-3-(dimethylamino)-1-pyrrolidinyl]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7871663
• LogD (pH = 7.4): 0.8831628
• Log P: 2.3090363
• 摩尔折射率: 100.547 cm^3
• 极化性: 38.593502 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.83
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7